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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 236.1
BDBM16312
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Wt: 279.2
BDBM16512
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Wt: 207.0
BDBM26269
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Wt: 144.2
BDBM50003616
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Wt: 143.2
BDBM50009834
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Wt: 261.2
BDBM50009832
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Wt: 253.2
BDBM50009839
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Wt: 268.2
BDBM50009844
Wt: 256.2
BDBM50054320
Wt: 242.2
BDBM50054324
Wt: 284.3
BDBM50054321
Wt: 284.3
BDBM50054328
Wt: 279.2
BDBM50089423
Purchase
Wt: 234.1
BDBM50126774
Wt: 285.2
BDBM50251023
Displayed 1 to 15 (of 114 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 166 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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PubMed
5.90 -47.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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5.90n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (H222S)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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58 -41.3n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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70 -40.8n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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70n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L54V)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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85 -40.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L306A)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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270 -37.5n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) Mutant (L308A)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.80E+3 -31.7n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.40E+4 -26.4n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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9.40E+4 -23.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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3.63E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES1


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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1.60E+6n/an/an/an/an/an/an/an/a



The University of British Columbia

Curated by ChEMBL


Assay Description
Inhibition of AZT glucuronidation by human recombinant UGT2B7


Pharmacol Ther 106: 97-132 (2005)


Article DOI: 10.1016/j.pharmthera.2004.10.013
BindingDB Entry DOI: 10.7270/Q2959HZ9
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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7.90E+6n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES2


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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9.15E+6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.420n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Sus scrofa)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.480n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 0.840n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with D-glucose as substrates


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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n/an/a 6n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD (unknown origin)


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against human Aldose reductase (human AR)


J Med Chem 43: 2479-83 (2000)


Article DOI: 10.1021/jm990502r
BindingDB Entry DOI: 10.7270/Q2HH6JBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 16: 3245-54 (2008)


Article DOI: 10.1016/j.bmc.2007.12.016
BindingDB Entry DOI: 10.7270/Q2PZ59P2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ALR2


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of crude aldose reductase of rat lens


J Med Chem 29: 2024-8 (1986)


Article DOI: 10.1021/jm00160a038
BindingDB Entry DOI: 10.7270/Q2FF3SXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)


J Med Chem 29: 1094-9 (1986)


Article DOI: 10.1021/jm00156a031
BindingDB Entry DOI: 10.7270/Q20865WC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit crude aldose reductase obtained from rat lens


J Med Chem 29: 627-9 (1986)


Article DOI: 10.1021/jm00155a007
BindingDB Entry DOI: 10.7270/Q2RF5T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde reductase


(Sus scrofa)
BDBM50009844
PNG
(2-fluorospiro[9H-fluorene-9,4'-(tetrahydro-1'H-imi...)
Show SMILES Fc1ccc2-c3ccccc3C3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H9FN2O2/c16-8-5-6-10-9-3-1-2-4-11(9)15(12(10)7-8)13(19)17-14(20)18-15/h1-7H,(H2,17,18,19,20)
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n/an/a 27n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity was measured against renal inner medulla aldehyde reductase


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldehyde reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.


J Med Chem 46: 1419-28 (2003)


Article DOI: 10.1021/jm030762f
BindingDB Entry DOI: 10.7270/Q21G0KN9
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity for human Aldose reductase 2 expressed in Escherichia coli


J Med Chem 47: 4530-7 (2004)


Article DOI: 10.1021/jm0497794
BindingDB Entry DOI: 10.7270/Q2M9085V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Rational Drug Design Laboratories

Curated by ChEMBL


Assay Description
Tested for in vitro inhibition activity against rat Aldose reductase (AR)


J Med Chem 43: 2479-83 (2000)


Article DOI: 10.1021/jm990502r
BindingDB Entry DOI: 10.7270/Q2HH6JBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat ALR2 aldose reductase


J Med Chem 48: 5536-42 (2005)


Article DOI: 10.1021/jm050412o
BindingDB Entry DOI: 10.7270/Q2K35T6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16512
PNG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
Show SMILES NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
Show InChI InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 47n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrate


J Med Chem 34: 1011-8 (1991)

Checked by Author
Article DOI: 10.1021/jm00107a020
BindingDB Entry DOI: 10.7270/Q2NK3FMZ
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lens aldose reductase.


J Med Chem 29: 2347-51 (1986)


Article DOI: 10.1021/jm00161a033
BindingDB Entry DOI: 10.7270/Q23R0RWW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Auburn University

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of Aldose reductase in rat lens assay.


J Med Chem 34: 2120-6 (1991)


Article DOI: 10.1021/jm00111a030
BindingDB Entry DOI: 10.7270/Q2N29VX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 18: 2107-14 (2010)


Article DOI: 10.1016/j.bmc.2010.02.010
BindingDB Entry DOI: 10.7270/Q27W6C9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to produce 50% inhibition of aldose reductase enzyme (the literature IC50 value for sorbinil is 0.07 uM)


J Med Chem 30: 1595-8 (1987)


Article DOI: 10.1021/jm00392a012
BindingDB Entry DOI: 10.7270/Q2G15ZTJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


J Med Chem 34: 3229-34 (1991)


Article DOI: 10.1021/jm00115a011
BindingDB Entry DOI: 10.7270/Q2QJ7HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50009832
PNG
(1-Benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-...)
Show SMILES CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O
Show InChI InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Nippon Zoki Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against partially purified rat lens Aldose reductase at a dose of 5e-7M


J Med Chem 39: 1924-7 (1996)


Article DOI: 10.1021/jm9508393
BindingDB Entry DOI: 10.7270/Q2PV6JGM
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate


J Med Chem 32: 1208-13 (1989)


Article DOI: 10.1021/jm00126a011
BindingDB Entry DOI: 10.7270/Q24B309G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 140n/an/an/an/a7.024



Pfizer



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 46: 2283-6 (2003)


Article DOI: 10.1021/jm034065z
BindingDB Entry DOI: 10.7270/Q2NV9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine lens aldose reductase


J Med Chem 28: 1716-20 (1985)


Article DOI: 10.1021/jm00149a030
BindingDB Entry DOI: 10.7270/Q28S4NZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase isolated from human placenta


J Med Chem 33: 1859-65 (1990)


Article DOI: 10.1021/jm00169a005
BindingDB Entry DOI: 10.7270/Q2057GHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Auburn University

Curated by ChEMBL


Assay Description
Inhibitory concentration against aldose reductase obtained from rat lens


J Med Chem 32: 145-51 (1989)


Article DOI: 10.1021/jm00121a027
BindingDB Entry DOI: 10.7270/Q2GM87WR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Auburn University

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase in rat lens


J Med Chem 34: 2120-6 (1991)


Article DOI: 10.1021/jm00111a030
BindingDB Entry DOI: 10.7270/Q2N29VX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine lens aldose reductase


J Med Chem 28: 1716-20 (1985)


Article DOI: 10.1021/jm00149a030
BindingDB Entry DOI: 10.7270/Q28S4NZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Auburn University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from rat lens. Value ranges from 0.07 - 1.2


J Med Chem 32: 1033-8 (1989)


Article DOI: 10.1021/jm00125a017
BindingDB Entry DOI: 10.7270/Q2CV4GQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 249n/an/an/an/an/an/a



National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Eur J Med Chem 45: 1663-6 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.007
BindingDB Entry DOI: 10.7270/Q2N58MJW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 249n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of rat lens ALR2


J Med Chem 53: 7756-66 (2010)


Article DOI: 10.1021/jm101008m
BindingDB Entry DOI: 10.7270/Q2ZS2WRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Displayed 1 to 50 (of 166 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
GoogleScholar
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PC sid
PDB
-46.728.8-75.58.18824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Aldose Reductase (ALR2) Mutant (L300P)

(Homo sapiens (human))
BDBM16512
JPEG
((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)
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PC cid
PC sid
PDB
-38.929.7-68.66.81824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Aldose Reductase (ALR2) Mutant (L300P)

(Homo sapiens (human))
BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
GoogleScholar
PDB
CHEBI
DrugBank
MMDB
PC cid
PC sid
PDB
-38.77.99-46.76.79824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
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PC sid
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-37.9n/an/a6.65n/a24.9



Philipps-University Marburg





J Mol Biol 356: 45-56 (2006)

Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16312
JPEG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
GoogleScholar
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CHEBI
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PC cid
PC sid
PDB
-37.913.9-51.86.65824.9



UMR 7104 du CNRS





J Med Chem 48: 5659-65 (2005)